tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate

C28H38O6 — CID 18730244

IUPACtert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
SMILESCCC(CC(C)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H38O6/c1-9-20(22-12-16-24(17-13-22)32-26(30)34-28(6,7)8)18-19(2)21-10-14-23(15-11-21)31-25(29)33-27(3,4)5/h10-17,19-20H,9,18H2,1-8H3
InChIKeyNHEGJPSLVOSBAT-UHFFFAOYSA-N
MW470.61 g/mol
LogP8.00
Rot. Bonds7

About tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate

tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate (PubChem CID 18730244) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
PubChem CID18730244
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Nametert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
SMILESCCC(CC(C)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H38O6/c1-9-20(22-12-16-24(17-13-22)32-26(30)34-28(6,7)8)18-19(2)21-10-14-23(15-11-21)31-25(29)33-27(3,4)5/h10-17,19-20H,9,18H2,1-8H3
InChIKeyNHEGJPSLVOSBAT-UHFFFAOYSA-N
XLogP8.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516
tert-butyl [4-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[1-[2-hydroxy-5-[7-[4-hydroxy-3-[1-[4-hydroxy-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]octan-3-yl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl] carbonate
CID 59167646
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
CID 59749655
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-(methoxymethoxy)phenyl]octan-4-yl]benzoate
CID 54252058
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate (CID 18730244) is tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate is CCC(CC(C)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate?
The InChIKey is NHEGJPSLVOSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-9-20(22-12-16-24(17-13-22)32-26(30)34-28(6,7)8)18-19(2)21-10-14-23(15-11-21)31-25(29)33-27(3,4)5/h10-17,19-20H,9,18H2,1-8H3.
What are the key properties of tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate?
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate has a molecular weight of 470.61 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate is sourced from PubChem (CID 18730244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).